CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191033_s0_t1 (104897)

Formula C₈H₁₂O₃

MW 156.18

InChIKey LCOCGOGMNZCKGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.3055

PSA 54.37

MR 40.0178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.07787

PM7_Total_Energy_ev -2030.35022

PM7_Electronic_Energy_ev -10402.64262

PM7_Dipole_Debye 3.68469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 190.95

PM7_COSMO_Volue_cubic_ang 194.8

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 3.3171624173484253

OPENEYE_Name (3~{S},4~{R})-3-hydroxy-4-propyl-cyclopentane-1,2-dione

SMILES C1C(C(C(=O)C1=O)O)CCC

Canonical_SMILES CCC[C@@H]1CC(=O)C(=O)[C@H]1O

InChI 1/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h5,7,10H,2-4H2,1H3

InChI_3D 1S/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h5,7,10H,2-4H2,1H3/t5-,7+/m1/s1

AuxInfo 1/0/N:6,8,7,1,2,3,4,5,9,10,11/rA:23cCCCCCCCCOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;s2;s6s7;d3;s4;d5;s1;s1;s2;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;-.8124,.5907,0;-.3117,-.9519,0;-1.6196,0,0;-1.3131,-.9519,0;-3.3277,3.3721,0;-1.9862,1.8887,0;-2.6569,2.6304,0;.2752,-1.7616,0;-2.5334,-.4062,0;-1.902,-1.7601,0;.2504,.4328,0;.4564,-.2041,0;-.4782,.9626,0;-1.8702,.4327,0;-2.9568,3.7074,0;-3.6985,3.0367,0;-3.663,3.7429,0;-1.6153,2.224,0;-2.357,1.5533,0;-3.0278,2.295,0;-2.2861,2.9657,0;-2.586,-.9034,0;

Duplicates ChEBI191033_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t1.sdf

Formula	C₈H₁₂O₃
MW	156.18
InChIKey	LCOCGOGMNZCKGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.3055
PSA	54.37
MR	40.0178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.07787
PM7_Total_Energy_ev	-2030.35022
PM7_Electronic_Energy_ev	-10402.64262
PM7_Dipole_Debye	3.68469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	190.95
PM7_COSMO_Volue_cubic_ang	194.8
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	3.3171624173484253
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-4-propyl-cyclopentane-1,2-dione
SMILES	C1C(C(C(=O)C1=O)O)CCC
Canonical_SMILES	CCC[C@@H]1CC(=O)C(=O)[C@H]1O
InChI	1/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h5,7,10H,2-4H2,1H3
InChI_3D	1S/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h5,7,10H,2-4H2,1H3/t5-,7+/m1/s1
AuxInfo	1/0/N:6,8,7,1,2,3,4,5,9,10,11/rA:23cCCCCCCCCOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;s2;s6s7;d3;s4;d5;s1;s1;s2;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;-.8124,.5907,0;-.3117,-.9519,0;-1.6196,0,0;-1.3131,-.9519,0;-3.3277,3.3721,0;-1.9862,1.8887,0;-2.6569,2.6304,0;.2752,-1.7616,0;-2.5334,-.4062,0;-1.902,-1.7601,0;.2504,.4328,0;.4564,-.2041,0;-.4782,.9626,0;-1.8702,.4327,0;-2.9568,3.7074,0;-3.6985,3.0367,0;-3.663,3.7429,0;-1.6153,2.224,0;-2.357,1.5533,0;-3.0278,2.295,0;-2.2861,2.9657,0;-2.586,-.9034,0;
Duplicates	ChEBI191033_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191033_s0_t1.sdf